Computational study and design of systems for water splitting

Lead by Prof. Sandra Luber

Calculations are an important tool for in-depth investigation of water splitting. They do not only help in interpreting measurements but also provide additional essential information, which may not be easily accessible by experimental data. To this end, we use high level ab initio electronic structure theory and molecular dynamics including density functional theory, wavefunction-based methods, quantum Monte Carlo as well as ab initio molecular dynamics and molecular mechanics/quantum mechanics.
As an interdisciplinary group between (bio-)physics, chemistry and material science, we are interested in a detailed understanding of catalytic processes and related reaction networks including the thorough study of structure and dynamics of catalysts, reaction mechanisms, and sophisticated description of
 environmental and solvent effects beyond standard static computational approaches. Moreover, development of novel methods for spectroscopy and relevant properties (such as redox potentials) has been in the focus of our research. Such an extensive  understanding is vital for derivation of structure-activity relationships and has been used for informed in silico design of novel catalysts.


Another direction of our research concerns spectroscopy for investigation of systems in the gas and condensed phase. Recent examples include the development of efficient approaches for computation of spectra and analysis thereof, based on e.g. density functional perturbation theory, real time or subsystem methods (density functional theory embedding). This provides valuable additional information for study and design in the field of water splitting in close collaboration with experimental groups.

The specific goals of the current projects are:

  1. In depth study of reaction mechanisms and reaction network of water splitting catalysts using forefront dynamic methods as well as highly accurate wavefunction-based methods
  2. Elucidation of water splitting catalysts in solution and adsorbed on functional surfaces
  3. In silico design of novel water splitting catalysts